Mrv1909 05021916002D          

 24 27  0  0  0  0            999 V2000
   -0.3304   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -3.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -3.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -3.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -4.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -5.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -5.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -1.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02467

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O2/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-17(24)16-21-20-14(9-23)22(13)16/h1-8,17,23-24H,9H2

> <INCHI_KEY>
WRWQGLJVKHCNMY-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O2

> <MOLECULAR_WEIGHT>
340.77

> <EXACT_MASS>
340.0727034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01629121984272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-3-(hydroxymethyl)-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.9171646906666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.653744056040546

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.844856960085389

> <JCHEM_PKA_STRONGEST_BASIC>
0.7212557118602835

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
101.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-3-(hydroxymethyl)-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02467

> <NAME>
alpha,4-dihydroxy-alprazolam

$$$$